N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide

C25H34ClN5O2 — CID 143169382

IUPACN-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide
SMILES[H]/N=C/N(N)CCCOc1ccc([C@@H](C)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)c1C
InChIInChI=1S/C25H34ClN5O2/c1-18-19(2)24(33-16-4-11-31(28)17-27)10-9-23(18)20(3)29-12-14-30(15-13-29)25(32)21-5-7-22(26)8-6-21/h5-10,17,20,27H,4,11-16,28H2,1-3H3/b27-17+/t20-/m1/s1
InChIKeyCHGWNRLBPVDTST-AYQSFACRSA-N
MW472.03 g/mol
LogP4.03
Rot. Bonds9

About N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide

N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide (PubChem CID 143169382) has the molecular formula C25H34ClN5O2 and a molecular weight of 472.03 g/mol. Its IUPAC name is N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide.

Molecular Properties

Compound NameN-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide
PubChem CID143169382
Molecular FormulaC25H34ClN5O2
Molecular Weight472.03 g/mol
Exact Mass471.24
IUPAC NameN-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide
SMILES[H]/N=C/N(N)CCCOc1ccc([C@@H](C)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)c1C
InChIInChI=1S/C25H34ClN5O2/c1-18-19(2)24(33-16-4-11-31(28)17-27)10-9-23(18)20(3)29-12-14-30(15-13-29)25(32)21-5-7-22(26)8-6-21/h5-10,17,20,27H,4,11-16,28H2,1-3H3/b27-17+/t20-/m1/s1
InChIKeyCHGWNRLBPVDTST-AYQSFACRSA-N
XLogP4.03
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone
CID 11591292
(4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone
CID 11540084
[4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91207442
CID 89264833
CID 89264833
ethyl (2R)-2-(4-chlorophenyl)-2-[4-(4-ethoxy-3-methoxybenzoyl)piperazin-1-yl]acetate
CID 51644690
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012457
4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2050969
ethyl 2-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 24560560
4-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051210
4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051207

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide?
The IUPAC name of N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide (CID 143169382) is N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide.
What is the SMILES notation for N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide?
The canonical SMILES for N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide is [H]/N=C/N(N)CCCOc1ccc([C@@H](C)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)c1C.
What is the InChIKey of N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide?
The InChIKey is CHGWNRLBPVDTST-AYQSFACRSA-N. The full InChI is InChI=1S/C25H34ClN5O2/c1-18-19(2)24(33-16-4-11-31(28)17-27)10-9-23(18)20(3)29-12-14-30(15-13-29)25(32)21-5-7-22(26)8-6-21/h5-10,17,20,27H,4,11-16,28H2,1-3H3/b27-17+/t20-/m1/s1.
What are the key properties of N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide?
N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide has a molecular weight of 472.03 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide is sourced from PubChem (CID 143169382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).