N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide

C24H33N5O — CID 22716866

IUPACN-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide
SMILES[H]/N=C(\N)c1cccc(CNCC(=O)NCC2CCC(CN)(c3ccccc3)CC2)c1
InChIInChI=1S/C24H33N5O/c25-17-24(21-7-2-1-3-8-21)11-9-18(10-12-24)15-29-22(30)16-28-14-19-5-4-6-20(13-19)23(26)27/h1-8,13,18,28H,9-12,14-17,25H2,(H3,26,27)(H,29,30)
InChIKeyMZJKQAPPRDRQEF-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.26
Rot. Bonds9

About N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide

N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide (PubChem CID 22716866) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide
PubChem CID22716866
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC NameN-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide
SMILES[H]/N=C(\N)c1cccc(CNCC(=O)NCC2CCC(CN)(c3ccccc3)CC2)c1
InChIInChI=1S/C24H33N5O/c25-17-24(21-7-2-1-3-8-21)11-9-18(10-12-24)15-29-22(30)16-28-14-19-5-4-6-20(13-19)23(26)27/h1-8,13,18,28H,9-12,14-17,25H2,(H3,26,27)(H,29,30)
InChIKeyMZJKQAPPRDRQEF-UHFFFAOYSA-N
XLogP2.26
TPSA117.02 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
3-carbamimidoyl-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-phenylbenzamide
CID 22716905
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751
3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid
CID 142651650
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]benzamide
CID 43566996
acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea
CID 155858791
3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103239145
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
N-benzyl-2-(cyclobutylmethylamino)acetamide
CID 43298629
2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide
CID 57115613
2-(cyclopropylmethylamino)-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 103810427
N-[2-(cyclopropylmethylamino)-2-oxoethyl]benzamide
CID 25469630

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide?
The IUPAC name of N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide (CID 22716866) is N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide.
What is the SMILES notation for N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide?
The canonical SMILES for N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide is [H]/N=C(\N)c1cccc(CNCC(=O)NCC2CCC(CN)(c3ccccc3)CC2)c1.
What is the InChIKey of N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide?
The InChIKey is MZJKQAPPRDRQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c25-17-24(21-7-2-1-3-8-21)11-9-18(10-12-24)15-29-22(30)16-28-14-19-5-4-6-20(13-19)23(26)27/h1-8,13,18,28H,9-12,14-17,25H2,(H3,26,27)(H,29,30).
What are the key properties of N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide?
N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide has a molecular weight of 407.56 g/mol, XLogP of 2.26, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide is sourced from PubChem (CID 22716866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).