N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide

C27H38N6O2 — CID 177363457

IUPACN-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide
SMILESCc1cc(N2CCN(CC3CCN(c4ccc(N)cc4)CC3)CC2)ccc1NC(=O)CCNC=O
InChIInChI=1S/C27H38N6O2/c1-21-18-25(6-7-26(21)30-27(35)8-11-29-20-34)33-16-14-31(15-17-33)19-22-9-12-32(13-10-22)24-4-2-23(28)3-5-24/h2-7,18,20,22H,8-17,19,28H2,1H3,(H,29,34)(H,30,35)
InChIKeyCJNSKSGBKKADQW-UHFFFAOYSA-N
MW478.64 g/mol
LogP2.69
Rot. Bonds9

About N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide

N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide (PubChem CID 177363457) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide.

Molecular Properties

Compound NameN-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide
PubChem CID177363457
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC NameN-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide
SMILESCc1cc(N2CCN(CC3CCN(c4ccc(N)cc4)CC3)CC2)ccc1NC(=O)CCNC=O
InChIInChI=1S/C27H38N6O2/c1-21-18-25(6-7-26(21)30-27(35)8-11-29-20-34)33-16-14-31(15-17-33)19-22-9-12-32(13-10-22)24-4-2-23(28)3-5-24/h2-7,18,20,22H,8-17,19,28H2,1H3,(H,29,34)(H,30,35)
InChIKeyCJNSKSGBKKADQW-UHFFFAOYSA-N
XLogP2.69
TPSA93.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 110899279
5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylaniline
CID 62911812
2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 39983128
N-(2,4-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 109035126
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate
CID 171652249
N-(4-amino-2-methylphenyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 115964918
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(prop-2-enylamino)acetamide
CID 78912242
N-(4-fluoro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 50875792
ethyl 2-[1-(4-aminophenyl)piperidin-4-yl]acetate
CID 1472673
N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 42038913
5-amino-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 82013453

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide?
The IUPAC name of N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide (CID 177363457) is N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide.
What is the SMILES notation for N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide?
The canonical SMILES for N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide is Cc1cc(N2CCN(CC3CCN(c4ccc(N)cc4)CC3)CC2)ccc1NC(=O)CCNC=O.
What is the InChIKey of N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide?
The InChIKey is CJNSKSGBKKADQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-21-18-25(6-7-26(21)30-27(35)8-11-29-20-34)33-16-14-31(15-17-33)19-22-9-12-32(13-10-22)24-4-2-23(28)3-5-24/h2-7,18,20,22H,8-17,19,28H2,1H3,(H,29,34)(H,30,35).
What are the key properties of N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide?
N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide has a molecular weight of 478.64 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide is sourced from PubChem (CID 177363457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).