N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

C20H31BrN4O2 — CID 111768171

IUPACN-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESC/N=C(\NCCCOCC1CC1)NCCC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C20H31BrN4O2/c1-22-20(23-11-5-13-27-15-16-8-9-16)24-12-10-19(26)25(2)14-17-6-3-4-7-18(17)21/h3-4,6-7,16H,5,8-15H2,1-2H3,(H2,22,23,24)
InChIKeyKZIGRISPMCGGQJ-UHFFFAOYSA-N
MW439.40 g/mol
LogP2.78
Rot. Bonds11

About N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (PubChem CID 111768171) has the molecular formula C20H31BrN4O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
PubChem CID111768171
Molecular FormulaC20H31BrN4O2
Molecular Weight439.40 g/mol
Exact Mass438.16
IUPAC NameN-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESC/N=C(\NCCCOCC1CC1)NCCC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C20H31BrN4O2/c1-22-20(23-11-5-13-27-15-16-8-9-16)24-12-10-19(26)25(2)14-17-6-3-4-7-18(17)21/h3-4,6-7,16H,5,8-15H2,1-2H3,(H2,22,23,24)
InChIKeyKZIGRISPMCGGQJ-UHFFFAOYSA-N
XLogP2.78
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111763989
N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111764586
1-[2-[benzyl(methyl)amino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111392568
N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46429667
N-[(2-bromophenyl)methyl]-4-ethoxy-N-methylbutanamide
CID 112728025
N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111808102
N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111391188
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111896983
N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]piperidine-4-carboxamide
CID 119321926
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (CID 111768171) is N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is C/N=C(\NCCCOCC1CC1)NCCC(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The InChIKey is KZIGRISPMCGGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4O2/c1-22-20(23-11-5-13-27-15-16-8-9-16)24-12-10-19(26)25(2)14-17-6-3-4-7-18(17)21/h3-4,6-7,16H,5,8-15H2,1-2H3,(H2,22,23,24).
What are the key properties of N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide has a molecular weight of 439.40 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 111768171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).