2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide

C24H34N5O2P — CID 123811787

IUPAC2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide
SMILESNC(=NOCc1ccccc1)c1ccc(CNC(=O)C(N)CCC2CCN(P)CC2)cc1
InChIInChI=1S/C24H34N5O2P/c25-22(11-8-18-12-14-29(32)15-13-18)24(30)27-16-19-6-9-21(10-7-19)23(26)28-31-17-20-4-2-1-3-5-20/h1-7,9-10,18,22H,8,11-17,25,32H2,(H2,26,28)(H,27,30)
InChIKeyAYTDJWYNHILDIJ-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.75
Rot. Bonds10

About 2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide

2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide (PubChem CID 123811787) has the molecular formula C24H34N5O2P and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide.

Molecular Properties

Compound Name2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide
PubChem CID123811787
Molecular FormulaC24H34N5O2P
Molecular Weight455.54 g/mol
Exact Mass455.25
IUPAC Name2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide
SMILESNC(=NOCc1ccccc1)c1ccc(CNC(=O)C(N)CCC2CCN(P)CC2)cc1
InChIInChI=1S/C24H34N5O2P/c25-22(11-8-18-12-14-29(32)15-13-18)24(30)27-16-19-6-9-21(10-7-19)23(26)28-31-17-20-4-2-1-3-5-20/h1-7,9-10,18,22H,8,11-17,25,32H2,(H2,26,28)(H,27,30)
InChIKeyAYTDJWYNHILDIJ-UHFFFAOYSA-N
XLogP2.75
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide?
The IUPAC name of 2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide (CID 123811787) is 2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide.
What is the SMILES notation for 2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide?
The canonical SMILES for 2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide is NC(=NOCc1ccccc1)c1ccc(CNC(=O)C(N)CCC2CCN(P)CC2)cc1.
What is the InChIKey of 2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide?
The InChIKey is AYTDJWYNHILDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N5O2P/c25-22(11-8-18-12-14-29(32)15-13-18)24(30)27-16-19-6-9-21(10-7-19)23(26)28-31-17-20-4-2-1-3-5-20/h1-7,9-10,18,22H,8,11-17,25,32H2,(H2,26,28)(H,27,30).
What are the key properties of 2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide?
2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide has a molecular weight of 455.54 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide is sourced from PubChem (CID 123811787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).