N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine

C25H37N5O2 — CID 143901780

IUPACN-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine
SMILESCOc1ccccc1N1CCN(CCCCOc2cccc(CN(N)N=C(C)C)c2)CC1
InChIInChI=1S/C25H37N5O2/c1-21(2)27-30(26)20-22-9-8-10-23(19-22)32-18-7-6-13-28-14-16-29(17-15-28)24-11-4-5-12-25(24)31-3/h4-5,8-12,19H,6-7,13-18,20,26H2,1-3H3
InChIKeyPDCCSISXSSVPTI-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.75
Rot. Bonds11

About N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine

N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine (PubChem CID 143901780) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine.

Molecular Properties

Compound NameN-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine
PubChem CID143901780
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC NameN-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine
SMILESCOc1ccccc1N1CCN(CCCCOc2cccc(CN(N)N=C(C)C)c2)CC1
InChIInChI=1S/C25H37N5O2/c1-21(2)27-30(26)20-22-9-8-10-23(19-22)32-18-7-6-13-28-14-16-29(17-15-28)24-11-4-5-12-25(24)31-3/h4-5,8-12,19H,6-7,13-18,20,26H2,1-3H3
InChIKeyPDCCSISXSSVPTI-UHFFFAOYSA-N
XLogP3.75
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine
CID 23661594
1-[[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-6-methyl-4H-triazine
CID 163901494
[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanamine
CID 139749924
1-(2-methoxyphenyl)-4-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 139690645
3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea
CID 44538852
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-[2-[2-[2-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 56837636
N-amino-N-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]methanimidamide
CID 143901770
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine
CID 155529400
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-(2-methoxyphenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine
CID 25156130
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 146025612
[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl carbamate
CID 44538760

Frequently Asked Questions

What is the IUPAC name of N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine?
The IUPAC name of N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine (CID 143901780) is N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine.
What is the SMILES notation for N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine?
The canonical SMILES for N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine is COc1ccccc1N1CCN(CCCCOc2cccc(CN(N)N=C(C)C)c2)CC1.
What is the InChIKey of N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine?
The InChIKey is PDCCSISXSSVPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-21(2)27-30(26)20-22-9-8-10-23(19-22)32-18-7-6-13-28-14-16-29(17-15-28)24-11-4-5-12-25(24)31-3/h4-5,8-12,19H,6-7,13-18,20,26H2,1-3H3.
What are the key properties of N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine?
N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine has a molecular weight of 439.60 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-1-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-N-(propan-2-ylideneamino)methanamine is sourced from PubChem (CID 143901780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).