3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide

C24H31N5O — CID 18404957

IUPAC3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCN)C(C)C)cc2C)cc1
InChIInChI=1S/C24H31N5O/c1-16(2)29(23(30)11-12-25)22-15-17(3)20(14-18(22)4)6-5-13-28-21-9-7-19(8-10-21)24(26)27/h7-10,14-16,28H,11-13,25H2,1-4H3,(H3,26,27)
InChIKeyCEHOIXFAYFHGSC-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.14
Rot. Bonds7

About 3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide

3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide (PubChem CID 18404957) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide
PubChem CID18404957
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCN)C(C)C)cc2C)cc1
InChIInChI=1S/C24H31N5O/c1-16(2)29(23(30)11-12-25)22-15-17(3)20(14-18(22)4)6-5-13-28-21-9-7-19(8-10-21)24(26)27/h7-10,14-16,28H,11-13,25H2,1-4H3,(H3,26,27)
InChIKeyCEHOIXFAYFHGSC-UHFFFAOYSA-N
XLogP3.14
TPSA108.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
CID 18404838
ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate
CID 18404956
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid
CID 18404858
tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18404889
2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
CID 70159546
2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid
CID 70160342
ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 173277499
4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404972
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404928

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide (CID 18404957) is 3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide is [H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCN)C(C)C)cc2C)cc1.
What is the InChIKey of 3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide?
The InChIKey is CEHOIXFAYFHGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-16(2)29(23(30)11-12-25)22-15-17(3)20(14-18(22)4)6-5-13-28-21-9-7-19(8-10-21)24(26)27/h7-10,14-16,28H,11-13,25H2,1-4H3,(H3,26,27).
What are the key properties of 3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide?
3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide has a molecular weight of 405.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 18404957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).