(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane

C29H48ClN3O3 — CID 145119732

IUPAC(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane
SMILESC/C(N)=C(\CO)N(N)CCCOc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1.CC.CC
InChIInChI=1S/C25H36ClN3O3.2C2H6/c1-19(27)24(18-30)29(28)15-5-17-32-23-12-8-21(9-13-23)25(2,3)20-6-10-22(11-7-20)31-16-4-14-26;2*1-2/h6-13,30H,4-5,14-18,27-28H2,1-3H3;2*1-2H3/b24-19-;;
InChIKeyRGDSKFOEADCPKC-NABJOEGNSA-N
MW522.17 g/mol
LogP6.20
Rot. Bonds13

About (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane

(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane (PubChem CID 145119732) has the molecular formula C29H48ClN3O3 and a molecular weight of 522.17 g/mol. Its IUPAC name is (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane.

Molecular Properties

Compound Name(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane
PubChem CID145119732
Molecular FormulaC29H48ClN3O3
Molecular Weight522.17 g/mol
Exact Mass521.34
IUPAC Name(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane
SMILESC/C(N)=C(\CO)N(N)CCCOc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1.CC.CC
InChIInChI=1S/C25H36ClN3O3.2C2H6/c1-19(27)24(18-30)29(28)15-5-17-32-23-12-8-21(9-13-23)25(2,3)20-6-10-22(11-7-20)31-16-4-14-26;2*1-2/h6-13,30H,4-5,14-18,27-28H2,1-3H3;2*1-2H3/b24-19-;;
InChIKeyRGDSKFOEADCPKC-NABJOEGNSA-N
XLogP6.20
TPSA93.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.17
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane?
The IUPAC name of (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane (CID 145119732) is (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane.
What is the SMILES notation for (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane?
The canonical SMILES for (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane is C/C(N)=C(\CO)N(N)CCCOc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1.CC.CC.
What is the InChIKey of (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane?
The InChIKey is RGDSKFOEADCPKC-NABJOEGNSA-N. The full InChI is InChI=1S/C25H36ClN3O3.2C2H6/c1-19(27)24(18-30)29(28)15-5-17-32-23-12-8-21(9-13-23)25(2,3)20-6-10-22(11-7-20)31-16-4-14-26;2*1-2/h6-13,30H,4-5,14-18,27-28H2,1-3H3;2*1-2H3/b24-19-;;.
What are the key properties of (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane?
(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane has a molecular weight of 522.17 g/mol, XLogP of 6.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane is sourced from PubChem (CID 145119732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).