N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide

C20H31IN4O2 — CID 111576967

IUPACN-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C20H30N4O2.HI/c1-21-20(22-12-4-7-19(25)24-17-10-11-17)23-13-16-5-2-3-6-18(16)26-14-15-8-9-15;/h2-3,5-6,15,17H,4,7-14H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyNDCGAMYLAMHGJT-UHFFFAOYSA-N
MW486.40 g/mol
LogP2.82
Rot. Bonds10

About N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111576967) has the molecular formula C20H31IN4O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
PubChem CID111576967
Molecular FormulaC20H31IN4O2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC NameN-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C20H30N4O2.HI/c1-21-20(22-12-4-7-19(25)24-17-10-11-17)23-13-16-5-2-3-6-18(16)26-14-15-8-9-15;/h2-3,5-6,15,17H,4,7-14H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyNDCGAMYLAMHGJT-UHFFFAOYSA-N
XLogP2.82
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111577774
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111690331
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111577749
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111690332
N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111635358
N-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111576500
N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide
CID 111373931
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111577008

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide (CID 111576967) is N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide is C/N=C(\NCCCC(=O)NC1CC1)NCc1ccccc1OCC1CC1.I.
What is the InChIKey of N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?
The InChIKey is NDCGAMYLAMHGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.HI/c1-21-20(22-12-4-7-19(25)24-17-10-11-17)23-13-16-5-2-3-6-18(16)26-14-15-8-9-15;/h2-3,5-6,15,17H,4,7-14H2,1H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111576967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).