N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen

C23H31N5O3 — CID 171511719

IUPACN-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
SMILES[H]/N=C(\N=C\c1ccc(OCCOC)[nH]1)c1cc(NC(=O)N2C3CCCC2C3)ccc1C.[H][H]
InChIInChI=1S/C23H29N5O3.H2/c1-15-6-7-16(27-23(29)28-18-4-3-5-19(28)13-18)12-20(15)22(24)25-14-17-8-9-21(26-17)31-11-10-30-2;/h6-9,12,14,18-19,24,26H,3-5,10-11,13H2,1-2H3,(H,27,29);1H/b24-22-,25-14+;
InChIKeyCMJZJDKTNOIQPX-NJGPPXLPSA-N
MW425.53 g/mol
LogP4.20
Rot. Bonds7

About N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen

N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen (PubChem CID 171511719) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
PubChem CID171511719
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
SMILES[H]/N=C(\N=C\c1ccc(OCCOC)[nH]1)c1cc(NC(=O)N2C3CCCC2C3)ccc1C.[H][H]
InChIInChI=1S/C23H29N5O3.H2/c1-15-6-7-16(27-23(29)28-18-4-3-5-19(28)13-18)12-20(15)22(24)25-14-17-8-9-21(26-17)31-11-10-30-2;/h6-9,12,14,18-19,24,26H,3-5,10-11,13H2,1-2H3,(H,27,29);1H/b24-22-,25-14+;
InChIKeyCMJZJDKTNOIQPX-NJGPPXLPSA-N
XLogP4.20
TPSA102.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940279
N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176631
N-[4-methyl-3-(3-methyl-1-bicyclo[1.1.1]pentanyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941371
N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 176940072
N-[3-(3-fluoropyrazolo[1,5-a]pyrazin-6-yl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 171511845
(1S,5S)-N-(4-fluorophenyl)-3-[(2-methylbenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110480
(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
CID 170617211
N-[3-(6-cyano-2-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176130
N-(4-chlorophenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide;propane
CID 176941389
N-(3,4-dimethylphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 90616117
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 170617381
5-[(3,5-dimethylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 63654758

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
The IUPAC name of N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen (CID 171511719) is N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
The canonical SMILES for N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen is [H]/N=C(\N=C\c1ccc(OCCOC)[nH]1)c1cc(NC(=O)N2C3CCCC2C3)ccc1C.[H][H].
What is the InChIKey of N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
The InChIKey is CMJZJDKTNOIQPX-NJGPPXLPSA-N. The full InChI is InChI=1S/C23H29N5O3.H2/c1-15-6-7-16(27-23(29)28-18-4-3-5-19(28)13-18)12-20(15)22(24)25-14-17-8-9-21(26-17)31-11-10-30-2;/h6-9,12,14,18-19,24,26H,3-5,10-11,13H2,1-2H3,(H,27,29);1H/b24-22-,25-14+;.
What are the key properties of N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen has a molecular weight of 425.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 171511719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).